USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -41:sc= 0.278 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.438 1.253 6.313 1.00 0.00 N ATOM 2 CA GLY A 1 -4.092 2.575 6.109 1.00 0.00 C ATOM 3 C GLY A 1 -4.057 2.930 4.621 1.00 0.00 C ATOM 4 O GLY A 1 -5.087 3.024 3.982 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.459 1.007 7.323 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.946 0.527 5.769 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.451 1.300 5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.122 2.543 6.463 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.579 3.341 6.690 1.00 0.00 H new ATOM 10 N CYS A 2 -2.858 3.117 4.123 1.00 0.00 N ATOM 11 CA CYS A 2 -2.634 3.469 2.692 1.00 0.00 C ATOM 12 C CYS A 2 -3.321 2.469 1.738 1.00 0.00 C ATOM 13 O CYS A 2 -3.680 2.812 0.628 1.00 0.00 O ATOM 14 CB CYS A 2 -1.117 3.485 2.448 1.00 0.00 C ATOM 15 SG CYS A 2 -0.232 1.929 2.732 1.00 0.00 S ATOM 0 H CYS A 2 -2.001 3.037 4.670 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.072 4.446 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.941 3.794 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.677 4.249 3.089 1.00 0.00 H new ATOM 20 N CYS A 3 -3.473 1.262 2.224 1.00 0.00 N ATOM 21 CA CYS A 3 -4.114 0.148 1.457 1.00 0.00 C ATOM 22 C CYS A 3 -5.419 -0.255 2.153 1.00 0.00 C ATOM 23 O CYS A 3 -5.541 -0.113 3.355 1.00 0.00 O ATOM 24 CB CYS A 3 -3.092 -0.967 1.442 1.00 0.00 C ATOM 25 SG CYS A 3 -3.274 -2.509 0.509 1.00 0.00 S ATOM 0 H CYS A 3 -3.166 0.993 3.159 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.383 0.421 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.159 -0.517 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.947 -1.258 2.482 1.00 0.00 H new ATOM 30 N SER A 4 -6.350 -0.744 1.370 1.00 0.00 N ATOM 31 CA SER A 4 -7.671 -1.182 1.903 1.00 0.00 C ATOM 32 C SER A 4 -7.465 -2.198 3.034 1.00 0.00 C ATOM 33 O SER A 4 -8.117 -2.144 4.058 1.00 0.00 O ATOM 34 CB SER A 4 -8.480 -1.812 0.752 1.00 0.00 C ATOM 35 OG SER A 4 -9.713 -2.195 1.345 1.00 0.00 O ATOM 0 H SER A 4 -6.244 -0.859 0.362 1.00 0.00 H new ATOM 0 HA SER A 4 -8.216 -0.328 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.635 -1.100 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.961 -2.671 0.327 1.00 0.00 H new ATOM 0 HG SER A 4 -10.288 -2.607 0.667 1.00 0.00 H new ATOM 41 N TYR A 5 -6.544 -3.092 2.783 1.00 0.00 N ATOM 42 CA TYR A 5 -6.198 -4.158 3.758 1.00 0.00 C ATOM 43 C TYR A 5 -5.022 -3.661 4.626 1.00 0.00 C ATOM 44 O TYR A 5 -4.137 -3.008 4.108 1.00 0.00 O ATOM 45 CB TYR A 5 -5.817 -5.397 2.954 1.00 0.00 C ATOM 46 CG TYR A 5 -7.014 -5.810 2.083 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.012 -6.618 2.594 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.112 -5.374 0.776 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.087 -6.982 1.810 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.188 -5.739 -0.006 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.183 -6.544 0.506 1.00 0.00 C ATOM 52 OH TYR A 5 -10.259 -6.907 -0.277 1.00 0.00 O ATOM 0 H TYR A 5 -6.005 -3.124 1.917 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.029 -4.400 4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.949 -5.189 2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.539 -6.211 3.624 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.950 -6.967 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.340 -4.742 0.363 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.860 -7.615 2.221 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.251 -5.392 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.165 -6.508 -1.167 1.00 0.00 H new ATOM 62 N PRO A 6 -5.029 -3.964 5.907 1.00 0.00 N ATOM 63 CA PRO A 6 -3.920 -3.566 6.823 1.00 0.00 C ATOM 64 C PRO A 6 -2.515 -4.017 6.347 1.00 0.00 C ATOM 65 O PRO A 6 -1.643 -3.177 6.251 1.00 0.00 O ATOM 66 CB PRO A 6 -4.282 -4.156 8.198 1.00 0.00 C ATOM 67 CG PRO A 6 -5.674 -4.797 8.077 1.00 0.00 C ATOM 68 CD PRO A 6 -6.114 -4.721 6.605 1.00 0.00 C ATOM 0 HA PRO A 6 -3.837 -2.480 6.855 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.544 -4.898 8.503 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.284 -3.377 8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.645 -5.834 8.412 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.389 -4.276 8.714 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.235 -5.717 6.179 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.074 -4.213 6.507 1.00 0.00 H new ATOM 76 N PRO A 7 -2.310 -5.289 6.061 1.00 0.00 N ATOM 77 CA PRO A 7 -0.958 -5.835 5.741 1.00 0.00 C ATOM 78 C PRO A 7 -0.531 -5.519 4.291 1.00 0.00 C ATOM 79 O PRO A 7 -0.556 -6.376 3.427 1.00 0.00 O ATOM 80 CB PRO A 7 -1.077 -7.331 6.016 1.00 0.00 C ATOM 81 CG PRO A 7 -2.554 -7.661 5.768 1.00 0.00 C ATOM 82 CD PRO A 7 -3.350 -6.366 6.007 1.00 0.00 C ATOM 0 HA PRO A 7 -0.173 -5.380 6.345 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.427 -7.907 5.357 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.785 -7.569 7.039 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.703 -8.023 4.751 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.891 -8.450 6.440 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.066 -6.186 5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.918 -6.415 6.936 1.00 0.00 H new ATOM 90 N CYS A 8 -0.157 -4.284 4.074 1.00 0.00 N ATOM 91 CA CYS A 8 0.286 -3.843 2.713 1.00 0.00 C ATOM 92 C CYS A 8 1.297 -2.716 2.990 1.00 0.00 C ATOM 93 O CYS A 8 0.931 -1.764 3.658 1.00 0.00 O ATOM 94 CB CYS A 8 -0.834 -3.200 1.894 1.00 0.00 C ATOM 95 SG CYS A 8 -2.517 -3.854 1.814 1.00 0.00 S ATOM 0 H CYS A 8 -0.139 -3.555 4.787 1.00 0.00 H new ATOM 0 HA CYS A 8 0.659 -4.704 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.921 -2.173 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.474 -3.154 0.866 1.00 0.00 H new ATOM 100 N PHE A 9 2.514 -2.810 2.514 1.00 0.00 N ATOM 101 CA PHE A 9 3.468 -1.702 2.790 1.00 0.00 C ATOM 102 C PHE A 9 4.280 -1.501 1.497 1.00 0.00 C ATOM 103 O PHE A 9 5.483 -1.681 1.447 1.00 0.00 O ATOM 104 CB PHE A 9 4.325 -2.142 3.974 1.00 0.00 C ATOM 105 CG PHE A 9 5.048 -0.894 4.504 1.00 0.00 C ATOM 106 CD1 PHE A 9 4.334 -0.063 5.350 1.00 0.00 C ATOM 107 CD2 PHE A 9 6.345 -0.557 4.167 1.00 0.00 C ATOM 108 CE1 PHE A 9 4.897 1.085 5.851 1.00 0.00 C ATOM 109 CE2 PHE A 9 6.912 0.599 4.671 1.00 0.00 C ATOM 110 CZ PHE A 9 6.183 1.418 5.513 1.00 0.00 C ATOM 0 H PHE A 9 2.878 -3.586 1.961 1.00 0.00 H new ATOM 0 HA PHE A 9 2.998 -0.754 3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.705 -2.587 4.753 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.044 -2.901 3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.321 -0.321 5.620 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.916 -1.196 3.510 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.328 1.724 6.510 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.925 0.862 4.407 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.627 2.321 5.905 1.00 0.00 H new ATOM 120 N ALA A 10 3.548 -1.124 0.477 1.00 0.00 N ATOM 121 CA ALA A 10 4.116 -0.870 -0.882 1.00 0.00 C ATOM 122 C ALA A 10 5.310 0.098 -0.911 1.00 0.00 C ATOM 123 O ALA A 10 6.051 0.118 -1.875 1.00 0.00 O ATOM 124 CB ALA A 10 2.995 -0.319 -1.774 1.00 0.00 C ATOM 0 H ALA A 10 2.540 -0.977 0.536 1.00 0.00 H new ATOM 0 HA ALA A 10 4.504 -1.823 -1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.387 -0.126 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.187 -1.048 -1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.614 0.609 -1.348 1.00 0.00 H new ATOM 130 N THR A 11 5.454 0.864 0.142 1.00 0.00 N ATOM 131 CA THR A 11 6.571 1.857 0.254 1.00 0.00 C ATOM 132 C THR A 11 6.519 2.811 -0.943 1.00 0.00 C ATOM 133 O THR A 11 7.443 2.911 -1.729 1.00 0.00 O ATOM 134 CB THR A 11 7.921 1.072 0.318 1.00 0.00 C ATOM 135 OG1 THR A 11 7.782 0.214 1.444 1.00 0.00 O ATOM 136 CG2 THR A 11 9.082 1.998 0.734 1.00 0.00 C ATOM 0 H THR A 11 4.830 0.843 0.948 1.00 0.00 H new ATOM 0 HA THR A 11 6.477 2.458 1.158 1.00 0.00 H new ATOM 0 HB THR A 11 8.118 0.601 -0.645 1.00 0.00 H new ATOM 0 HG1 THR A 11 7.352 0.703 2.177 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.009 1.426 0.770 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.182 2.805 0.008 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.877 2.419 1.718 1.00 0.00 H new ATOM 144 N ASN A 12 5.398 3.487 -1.027 1.00 0.00 N ATOM 145 CA ASN A 12 5.182 4.464 -2.138 1.00 0.00 C ATOM 146 C ASN A 12 4.032 5.472 -1.935 1.00 0.00 C ATOM 147 O ASN A 12 4.239 6.643 -2.194 1.00 0.00 O ATOM 148 CB ASN A 12 4.952 3.663 -3.460 1.00 0.00 C ATOM 149 CG ASN A 12 4.746 4.634 -4.631 1.00 0.00 C ATOM 150 OD1 ASN A 12 3.635 4.995 -4.965 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.790 5.076 -5.278 1.00 0.00 N ATOM 0 H ASN A 12 4.622 3.403 -0.371 1.00 0.00 H new ATOM 0 HA ASN A 12 6.081 5.080 -2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.808 3.018 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.082 3.015 -3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.671 5.721 -6.059 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.725 4.777 -5.002 1.00 0.00 H new ATOM 158 N PRO A 13 2.871 5.046 -1.493 1.00 0.00 N ATOM 159 CA PRO A 13 1.690 5.947 -1.370 1.00 0.00 C ATOM 160 C PRO A 13 1.911 6.862 -0.159 1.00 0.00 C ATOM 161 O PRO A 13 1.891 8.072 -0.278 1.00 0.00 O ATOM 162 CB PRO A 13 0.482 5.020 -1.216 1.00 0.00 C ATOM 163 CG PRO A 13 1.029 3.590 -1.021 1.00 0.00 C ATOM 164 CD PRO A 13 2.566 3.657 -1.058 1.00 0.00 C ATOM 0 HA PRO A 13 1.534 6.600 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.127 5.319 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.157 5.071 -2.097 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.689 3.179 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.658 2.930 -1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.996 3.445 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.978 2.925 -1.752 1.00 0.00 H new ATOM 172 N ASP A 14 2.122 6.221 0.963 1.00 0.00 N ATOM 173 CA ASP A 14 2.360 6.925 2.263 1.00 0.00 C ATOM 174 C ASP A 14 2.650 5.867 3.340 1.00 0.00 C ATOM 175 O ASP A 14 2.302 6.001 4.498 1.00 0.00 O ATOM 176 CB ASP A 14 1.094 7.755 2.618 1.00 0.00 C ATOM 177 CG ASP A 14 1.308 8.570 3.909 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.171 9.432 3.872 1.00 0.00 O ATOM 179 OD2 ASP A 14 0.596 8.286 4.860 1.00 0.00 O ATOM 0 H ASP A 14 2.140 5.204 1.034 1.00 0.00 H new ATOM 0 HA ASP A 14 3.211 7.603 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.854 8.428 1.795 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.241 7.088 2.743 1.00 0.00 H new ATOM 184 N CYS A 15 3.300 4.830 2.890 1.00 0.00 N ATOM 185 CA CYS A 15 3.690 3.692 3.725 1.00 0.00 C ATOM 186 C CYS A 15 4.940 3.001 3.172 1.00 0.00 C ATOM 187 O CYS A 15 4.909 1.871 2.723 1.00 0.00 O ATOM 188 CB CYS A 15 2.509 2.751 3.768 1.00 0.00 C ATOM 189 SG CYS A 15 1.698 2.255 2.226 1.00 0.00 S ATOM 0 H CYS A 15 3.586 4.735 1.916 1.00 0.00 H new ATOM 0 HA CYS A 15 3.948 4.023 4.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.836 1.841 4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.750 3.210 4.402 1.00 0.00 H new HETATM 194 N NH2 A 16 6.069 3.654 3.198 1.00 0.00 N TER 197 NH2 A 16